[lammps-users] simulation of n-alkanes using POEMS

LAMMPS doesn't do SHAKE for long-chained polymers like that
because it isn't very parallel. You can check out POEMS to see
if it would work, but I imagine it wouldn't be very effiicient either.
That's not the kind of system it's really designed for. You can always
run with stiff bonds (flexible) and with rRESPA you will probably
do as well as a SHAKE timestep. And have a more realistic model.



I pinged Rudra about your question, and he offered the following additional information:

"The single bead model is not supported by the code that we released. To model that system, we hacked the LAMMPS-POEMS interface (which was still work in progress back then) and wrote a special joint to model the single beads. I believe you had commented that this should not be released with LAMMPS as it was not robust (could easily break if the user was not careful). We decided to support only bodies (3+ atoms) for LAMMPS-POEMS."

Best wishes,


hi Steve and Paul,

thanks a lot for the inputs. I will try using rRESPA with stiff springs, and get back
with the findings.